Related papers: Self-interaction corrected SCAN functional for mol…
The SEparator for CApture Reactions (SECAR) is a next-generation recoil separator system at the Facility for Rare Isotope Beams (FRIB) designed for the direct measurement of capture reactions on unstable nuclei in inverse kinematics. To…
The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
The uncertainty in the photometric redshift estimation is one of the major systematics in weak lensing cosmology. The self-calibration method is able to reduce this systematics without assuming strong priors. We improve the recently…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
In the previous work, Zhang et al. proposed a multi-resolution smoothed particle hydrodynamics (SPH) method for fluid-structure interactions (FSI) with achieving an optimized computational efficiency meanwhile maintaining good numerical…
The surface integral method for estimating ionic-covalent interactions in diatomic systems been successful in producing cross sections for mutual neutralisation (MN) in reasonable agreement with experimental results for branching fractions…
We present a multi-state implementation of the recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] in the Serenity program. The new framework extends the original approach such that any number of charge-localized…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
Cable subsystems characterized by long, slender, and flexible structural elements are featured in numerous engineering systems. In each of them, interaction between an individual cable and the surrounding fluid is inevitable. Such a…
A digitally-assisted photonic analog domain self-interference cancellation (SIC) and frequency downconversion method is proposed for in-band full-duplex multiple-input multiple-output (MIMO) systems using the least square (LS) algorithm…
Self-Interacting Dark Matter is an attractive alternative to the Cold Dark Matter paradigm only if it is able to substantially reduce the central densities of dwarf-size haloes while keeping the densities and shapes of cluster-size haloes…
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary consequence of orbital nodality. Motivated by…
The core-cusp problem remains as a challenging discrepancy between observations and simulations in the standard $\Lambda$CDM model for the formation of galaxies. The problem is that $\Lambda$CDM simulations predict a steep power-law mass…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
The construction of non-empirical density functional approximations is typically guided by the satisfaction of exact constraints. An important constraint is the recovery of the gradient expansion for slowly varying electron densities. In…
DFT-1/2 is an efficient band gap rectification method for density functional theory (DFT) under local density approximation (LDA) or generalized gradient approximation. It was suggested that non-self-consistent DFT-1/2 should be used for…
Due to the limited available bandwidth and dynamic channel, data rates are extremely limited in underwater acoustic (UWA) communications. Addressing this concern, in-band fullduplex (IBFD) has the potential to double the efficiency in a…